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CHEMBLOCK-ZINC04577989

 MMsINC code: MMs00558807
Type: Neutral
Formula: C9H15N5O
SMILES:   O(\N=C(\Nc1nc(cc(n1)C)C)/N)CC
InChI:   InChI=1/C9H15N5O/c1-4-15-14-8(10)13-9-11-6(2)5-7(3)12-9/h5H,4H2,1-3H3,(H3,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.82245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.253 g/mol  logS: -2.22032  SlogP: 0.77154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023474  Sterimol/B1: 2.4707  Sterimol/B2: 2.59564  Sterimol/B3: 3.90334
  Sterimol/B4: 6.12077  Sterimol/L: 13.6639 
 
 Surface and Volume Properties
  Accessible surface: 445.591  Positive charged surface: 331.957  Negative charged surface: 113.634  Volume: 207.75
  Hydrophobic surface: 292.486  Hydrophilic surface: 153.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.